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Molecule
Phenolphthalein
CAS: 77-09-8 · C20H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-09-8
- Molecular Formula
- C20H14O4
- Molecular Mass
- 318.33 g/mol
Identifiers
CAS Registry Number
77-09-8
SMILES
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChI Key
KJFMBFZCATUALV-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
Names and Synonyms
- Phenolphthalein Synonym
- NSC 215214 Synonym
- 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)- Synonym
- Phenolphthalein Synonym
- 3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone Synonym
- 3,3-Bis(4-hydroxyphenyl)phthalide Synonym
- Purga Synonym
- Laxogen Synonym
- Spulmako-lax Synonym
- Lilo Synonym
- Trilax Synonym
- Koprol Synonym
- Purgophen Synonym
- Euchessina Synonym
- Phthalimetten Synonym
- Purgen Synonym
- Phthalin Synonym
- 3,3-Bis(p-hydroxyphenyl)phthalide Synonym
- NSC 10464 Synonym
- TY 9 Synonym
- PX 0520-1 Synonym
- 3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one Synonym
- 3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.33 g/mol | CAS Common Chemistry |
| 318.32800000000003 g/mol | RDKit | |
| 318.328 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.277 g/cm3 @ 32 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenolphthalein | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H | CAS Common Chemistry |
| InChI Key | InChIKey=KJFMBFZCATUALV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262.5 °C | CAS Common Chemistry |
| Name | 3,3-Bis(4-hydroxyphenyl)phthalide | CAS Common Chemistry |
| Phenolphthalein | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 3.560100000000002 | RDKit |
| 3.5601 | RDKit | |
| Molar Refractivity | 87.95310000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 318.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 318.33 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O4.
